6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium

C24H34NS+ — CID 21135373

IUPAC6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium
SMILESCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2SC[N+]1(C)c1ccccc1
InChIInChI=1S/C24H34NS/c1-17-20-14-18(23(2,3)4)15-21(24(5,6)7)22(20)26-16-25(17,8)19-12-10-9-11-13-19/h9-15,17H,16H2,1-8H3/q+1
InChIKeyDMHUNUFRESSWFM-UHFFFAOYSA-N
MW368.61 g/mol
LogP7.04
Rot. Bonds1

About 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium

6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium (PubChem CID 21135373) has the molecular formula C24H34NS+ and a molecular weight of 368.61 g/mol. Its IUPAC name is 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium
PubChem CID21135373
Molecular FormulaC24H34NS+
Molecular Weight368.61 g/mol
Exact Mass368.24
IUPAC Name6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium
SMILESCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2SC[N+]1(C)c1ccccc1
InChIInChI=1S/C24H34NS/c1-17-20-14-18(23(2,3)4)15-21(24(5,6)7)22(20)26-16-25(17,8)19-12-10-9-11-13-19/h9-15,17H,16H2,1-8H3/q+1
InChIKeyDMHUNUFRESSWFM-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium?
The IUPAC name of 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium (CID 21135373) is 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium.
What is the SMILES notation for 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium?
The canonical SMILES for 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium is CC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2SC[N+]1(C)c1ccccc1.
What is the InChIKey of 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium?
The InChIKey is DMHUNUFRESSWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NS/c1-17-20-14-18(23(2,3)4)15-21(24(5,6)7)22(20)26-16-25(17,8)19-12-10-9-11-13-19/h9-15,17H,16H2,1-8H3/q+1.
What are the key properties of 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium?
6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium has a molecular weight of 368.61 g/mol, XLogP of 7.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-3,4-dimethyl-3-phenyl-2,4-dihydro-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21135373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).